Solid State Communications最新文献_第2页

Thiosulfate ion degradation on gold (111) surface: A DFT study 硫代硫酸盐离子在金（111）表面降解的DFT研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-14 DOI: 10.1016/j.ssc.2025.116072

Yasin Zia , Mehrdad Najafi Liavali , Kourosh Rahimi , Amir Bayat

{"title":"Thiosulfate ion degradation on gold (111) surface: A DFT study","authors":"Yasin Zia , Mehrdad Najafi Liavali , Kourosh Rahimi , Amir Bayat","doi":"10.1016/j.ssc.2025.116072","DOIUrl":"10.1016/j.ssc.2025.116072","url":null,"abstract":"<div><div>We have investigated the interaction of thiosulfate ion (S<sub>2</sub>O<sub>3</sub><sup>2−</sup>) on gold (111) surface as an alternative to cyanide in gold leaching by the density functional theory (DFT) method. The results show that this interaction leads to the degradation of thiosulfate ion on the gold (111) surface. Thiosulfate ion degradation happened through S-S bond breaking and led to formation of an adsorbed sulfur specie and a released SO<sub>3</sub> molecule (inter-bond angle of 120° and a bond length of 1.43 Å). Furthermore, the adsorbed sulfur specie was adsorbed at the hollow site on the gold (111) surface and bonded to three surface Au atoms (bond lengths: 2.33 Å). This interaction led to a rearrangement of the upper Au layer. To describe the nature of adsorbed sulfur specie, we have investigated the interaction of elemental sulfur (S<sup>0</sup>) and sulfide ion (S<sup>2−</sup>) on the gold (111) surface. The interaction of elemental sulfur and the gold (111) surface has a more similar geometry to sulfur specie product of thiosulfate ion degradation on the gold (111) surface. Also, by increasing the charge of system, the S-three Au atoms bond lengths has increased. It shows that by increasing the charge of system, the tendency of sulfur specie to the gold (111) surface has decreased. Based on the results, the rearrangement of the upper Au layer isn't because of the interaction of the thiosulfate ion. This phenomenon is because of the interaction of the sulfur specie as a thiosulfate degradation product (adsorbed sulfur) on the gold (111) surface.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116072"},"PeriodicalIF":2.1,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144655973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Modification in the structural and dielectric properties of ErCrO3 on Fe substitution 铁取代对ErCrO3结构和介电性能的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-11 DOI: 10.1016/j.ssc.2025.116071

Pallabi Saha , Sikha Sarmah , P.K. Maji , Manoranjan Kar , Amar Dev , Tribedi Bora

{"title":"Modification in the structural and dielectric properties of ErCrO3 on Fe substitution","authors":"Pallabi Saha , Sikha Sarmah , P.K. Maji , Manoranjan Kar , Amar Dev , Tribedi Bora","doi":"10.1016/j.ssc.2025.116071","DOIUrl":"10.1016/j.ssc.2025.116071","url":null,"abstract":"<div><div>Polycrystalline samples of ErCr<sub>1-<em>x</em></sub>Fe<sub><em>x</em></sub>O<sub>3</sub> (0≤ <em>x</em> ≤ 0.30) have been synthesized in single-phase form using the sol-gel technique. XRD patterns analyzed via Rietveld refinement confirm the orthorhombic structure with unit cell volumes increasing from 216.989 Å<sup>3</sup> (<em>x</em> = 0.00) to 218.565 Å<sup>3</sup> (<em>x</em> = 0.30), attributed to the substitution of larger Fe<sup>3+</sup> ions (0.645 Å) for Cr<sup>3+</sup> ions (0.615 Å). Scanning Electron Microscopy (SEM) showed grain sizes ranging from 335 nm (<em>x</em> = 0.00) to 689 nm (<em>x</em> = 0.15). Energy Dispersive X-ray Spectroscopy (EDX) and Raman Spectroscopy corroborated the formation of the orthochromite structure. Impedance spectroscopy study revealed a discontinuity in the resistive behavior for all the samples showing the appearance of positive temperature coefficient of resistance (positive TCR) like transition in the temperature range of 393 K–443 K. Similar trend was also observed in the dielectric and the conductivity measurements around the same temperature range. All the ErCr<sub>1-<em>x</em></sub>Fe<sub><em>x</em></sub>O<sub>3</sub> compounds showed a colossal dielectric constant value (>10<sup>4</sup>) at room temperature, supporting the potential use of these compounds in electronic devices. The ac conductivity spectra followed Jonscher Power Law (JPL).</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116071"},"PeriodicalIF":2.1,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Computational insights into strain modulated mechanical, electrical and thermoelectric properties of CoTiP half-Heusler CoTiP半heusler材料应变调制力学、电学和热电性能的计算分析

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-11 DOI: 10.1016/j.ssc.2025.116070

Bouchrit Abir, Assiouan Kamal, Ziani Hanan, Ben Abdelouahab Fatima Zohra, El khamkhami Jamal, Achahbar Abdelfettah

引用次数: 0

5f electron induced spin transport by sandwich-type phthalocyanine 三明治型酞菁的5f电子诱导自旋输运

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-04 DOI: 10.1016/j.ssc.2025.116063

Lu Xu , Ding Wang , Xiaobo Yuan , Dongfa Lan , Yu Zhu , Xiaobo Li , Weiyu Xie

{"title":"5f electron induced spin transport by sandwich-type phthalocyanine","authors":"Lu Xu , Ding Wang , Xiaobo Yuan , Dongfa Lan , Yu Zhu , Xiaobo Li , Weiyu Xie","doi":"10.1016/j.ssc.2025.116063","DOIUrl":"10.1016/j.ssc.2025.116063","url":null,"abstract":"<div><div>The rapid development of integrated circuits highlights the critical need for novel spintronic device designs. Sandwich-type phthalocyanine molecules, with their unique electrical and magnetic properties, show great potential in spintronic applications. Actinide elements, due to the strong interaction of their 5f electrons, can induce various exotic spin transport effects. In this study, we employed the non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) to investigate the spin transport properties of the actinide sandwich phthalocyanine molecule U(<em>Pc</em>)<sub>2</sub>. Electronic structure analysis indicates that the 5f electrons of uranium atom dominate its frontier orbital behavior. Transport property analyses reveal that when the bias voltage exceeds 0.4 V, the current increases significantly, due to an increase in the spin-up electron transmission peak, primarily contributed by 5f electrons. Our results underscore the dominant role of U-5f electrons in the spin transport of U(<em>Pc</em>)<sub>2</sub>. This study aims to provide beneficial assistance for the development of actinide phthalocyanine molecular spintronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116063"},"PeriodicalIF":2.1,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Improvement in electro-optical and dielectric properties of Silver nanoparticles dispersed in a nematic liquid crystal 向列相液晶中分散银纳米粒子电光和介电性能的改善

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-02 DOI: 10.1016/j.ssc.2025.116068

N. Navya, H.S. Sumantha, B.L. Suresha

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Electron transport through protein chains interfacing nanoribbon and nanotube leads 通过纳米带和纳米管引线界面的蛋白质链的电子传递

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-01 DOI: 10.1016/j.ssc.2025.116057

Hamze Mousavi

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The mechanical, electronic and contact properties of quasi-tetragonal C60H6 monolayer 准四方C60H6单层材料的力学、电子和接触性能

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-07-01 DOI: 10.1016/j.ssc.2025.116067

Yongjian Wu, Jie Sun, Jiancai Leng

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Unraveling the nonlinear optical behaviour of guanidinium (lS) – (+) – 10 – camphorsulfonate single crystal 揭示了胍(lS) -(+) - 10 -樟脑磺酸盐单晶的非线性光学行为

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-30 DOI: 10.1016/j.ssc.2025.116066

Kiran , N. Vijayan , Vinod , N. Sarkar , Kapil Kumar , B. Sridhar

{"title":"Unraveling the nonlinear optical behaviour of guanidinium (lS) – (+) – 10 – camphorsulfonate single crystal","authors":"Kiran , N. Vijayan , Vinod , N. Sarkar , Kapil Kumar , B. Sridhar","doi":"10.1016/j.ssc.2025.116066","DOIUrl":"10.1016/j.ssc.2025.116066","url":null,"abstract":"<div><div>Guanidine based single crystals have gained attention in the optoelectronic sector due to their excellent nonlinear behaviour towards high intense laser. Their hydrogen-bonded networks provide a strong nonlinear response which is significant for the crystals used in photonics. In this work, we report the synthesis and growth of guanidinium (lS) - (+) - 10 - camphorsulfonate (GCS) single crystals via slow evaporation solution method. Our experimental analysis encompassed Fourier transform infrared (FTIR) spectroscopy to understand the existing functional groups within the compound. The dominant interactions observed in Hirshfeld surface are O···H and H···H, contributing 40.9 % and 50.5 %, respectively. Besides, it is demonstrated that the GCS crystal has unique optical characteristics, including a direct bandgap of 3.86 eV and a wide optical transparency of 40 %. Moreover, GCS exhibits a large thermal stability up to a temperature of 320 °C which makes it suitable for device usage at higher temperatures. Additionally, determining the third-order nonlinearity of the entitled crystal by computing the nonlinear absorption coefficient, <em>β</em> and nonlinear index of refraction, <em>n</em><sub>2</sub> sheds light on the nonlinear characteristics of the crystal owing to its applicability as an optical limiter. Overall, the research opens up new possibilities for the synthesis and design of hydrogen-bonded guanidinium salts for the advancement of NLO applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116066"},"PeriodicalIF":2.1,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144536083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nanostructured designs for extreme strain hardening of metallic glasses 金属玻璃极端应变硬化的纳米结构设计

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-27 DOI: 10.1016/j.ssc.2025.116065

Yuxuan Cui , Zhilin Long , Rutong Wan , Lidong You

引用次数: 0

Effects of point defect and surface polarity on the magnetism of undoped ZnO 点缺陷和表面极性对未掺杂ZnO磁性的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-26 DOI: 10.1016/j.ssc.2025.116064

Hui Feng , Zihan Chen , Huahan Zhan , Junyong Kang , Yongliang Zhou

{"title":"Effects of point defect and surface polarity on the magnetism of undoped ZnO","authors":"Hui Feng , Zihan Chen , Huahan Zhan , Junyong Kang , Yongliang Zhou","doi":"10.1016/j.ssc.2025.116064","DOIUrl":"10.1016/j.ssc.2025.116064","url":null,"abstract":"<div><div>The effects of ZnO surfaces with different orientations and point defects on magnetism remains not fully understood, and it is experimentally difficult to control the growth orientation and point vacancies in ZnO. Therefore, to investigate the magnetism source of undoped ZnO, first-principles calculations were conducted on ZnO (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>), (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn></mrow></math></span>), and (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>1</mn></mrow></math></span>) surfaces, both with and without defects, including oxygen or zinc vacancies (V<sub>O</sub> or V<sub>Zn</sub>). Results revealed that the nonpolar (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>0</mn></mrow></math></span>) surface exhibited ferromagnetism in the presence of V<sub>Zn</sub>, originating from the exchange interaction between unpaired O-2<em>p</em> electrons induced by V<sub>Zn</sub>. The polar surfaces (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>1</mn></mrow></math></span>) and (<span><math><mrow><mn>10</mn><mover><mn>1</mn><mo>‾</mo></mover><mn>2</mn></mrow></math></span>) were ferromagnetic both without vacancies and with V<sub>Zn</sub>, the magnetism was caused by the spin polarization of unpaired electrons in the dangling bonds of surface atoms. The Zn-4<em>s</em> electrons originating from V<sub>O</sub> can pair with unpaired electrons in the dangling bonds, thereby reducing the magnetism of the polar surface. These findings contribute to a better understanding of the ferromagnetism induced by point defect and surface polarity in undoped ZnO, offering a theoretical foundation for its application in spintronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116064"},"PeriodicalIF":2.1,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517358","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0